Name: 1-Bromo-4-(butylsulfinylmethyl)benzene - ≥98% , CAS No.1280786-57-3
Price: 209.9 USD
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyl sulfoxides
Intermediate Tree Nodes	Not available
Direct Parent	Benzyl alkyl sulfoxides
Alternative Parents	Bromobenzenes Aryl bromides Sulfoxides Sulfinyl compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl alkyl sulfoxide - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Sulfoxide - Sulfinyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzyl alkyl sulfoxides. These are organosulfur compounds that contain a sulfoxide group substituted by a benzyl group, and an alkyl group. They have the general structure RS(=O)R' ( R=benzyl, R'=alkyl).
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	275.210 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	274.003 Da
Monoisotopic Mass	274.003 Da
Topological Polar Surface Area	36.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	176.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

Canonical Smiles	CCCCS(=O)CC1=CC=C(C=C1)Br
IUPAC Name	1-bromo-4-(butylsulfinylmethyl)benzene
InChIKey	JWNSEDQFGZSOBQ-UHFFFAOYSA-N
INCHI	1S/C11H15BrOS/c1-2-3-8-14(13)9-10-4-6-11(12)7-5-10/h4-7H,2-3,8-9H2,1H3
Isomeric SMILES	CCCCS(=O)CC1=CC=C(C=C1)Br
PubChem CID	53217079
Molecular Weight	275.2

1-Bromo-4-(butylsulfinylmethyl)benzene - ≥98% , CAS No.1280786-57-3

Specifications